2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide

C30H27Br2FN4O4 — CID 126288531

About 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide

2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126288531) has the molecular formula C30H27Br2FN4O4 and a molecular weight of 686.38 g/mol. Its IUPAC name is 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126288531
• Molecular Formula: C30H27Br2FN4O4
• Molecular Weight: 686.38 g/mol
• Exact Mass: 684.04
• IUPAC Name: 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C30H27Br2FN4O4/c1-40-24-15-19(26(31)27(32)28(24)41-17-25(38)35-23-14-8-6-12-21(23)33)16-34-37-29(18-9-3-2-4-10-18)36-22-13-7-5-11-20(22)30(37)39/h5-8,11-16,18H,2-4,9-10,17H2,1H3,(H,35,38)
• InChIKey: OIOXVHXNMHALIQ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.38
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126288531) is 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F.

What is the InChIKey of 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is OIOXVHXNMHALIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Br2FN4O4/c1-40-24-15-19(26(31)27(32)28(24)41-17-25(38)35-23-14-8-6-12-21(23)33)16-34-37-29(18-9-3-2-4-10-18)36-22-13-7-5-11-20(22)30(37)39/h5-8,11-16,18H,2-4,9-10,17H2,1H3,(H,35,38).

What are the key properties of 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 686.38 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126288531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).